N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-5-methylthiophene-2-carboxamide

• ChemBase编号: 737162
• 分子式: C22H21N5OS2
• 平均质量: 435.56504
• 单一同位素质量: 435.11875232
• SMILES: n1(c(nnc1CNC(=O)c1sc(cc1)C)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C22H21N5OS2/c1-16-7-8-19(30-16)21(28)24-13-20-25-26-22(29-15-18-9-11-23-12-10-18)27(20)14-17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H,24,28)
• InChIKey: UMARNRXZEAXFQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-5-methylthiophene-2-carboxamide
• 别名: N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.392592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8767552
• LogD (pH = 7.4): 3.987002
• Log P: 3.9886613
• 摩尔折射率: 123.3363 cm^3
• 极化性: 45.926147 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -6.08
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8